data_H64
# 
_chem_comp.id                                    H64 
_chem_comp.name                                  8-(6-BROMO-BENZO[1,3]DIOXOL-5-YLSULFANYL)-9-(3-ISOPROPYLAMINO-PROPYL)-ADENINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H21 Br N6 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-06-29 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        465.367 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     H64 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1ZW9 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
H64 C97    C97    C  0 1 N N N 47.310 37.841 -6.317 -6.200 3.361  0.894  C97    H64 1  
H64 C95    C95    C  0 1 N N N 48.471 37.423 -7.224 -6.555 1.978  0.341  C95    H64 2  
H64 C96    C96    C  0 1 N N N 47.983 37.133 -8.645 -7.636 2.120  -0.731 C96    H64 3  
H64 N94    N94    N  0 1 N N N 49.133 36.226 -6.683 -5.357 1.365  -0.249 N94    H64 4  
H64 C93    C93    C  0 1 N N N 50.067 36.613 -5.615 -4.632 0.712  0.850  C93    H64 5  
H64 C92    C92    C  0 1 N N N 50.999 35.446 -5.284 -3.367 0.049  0.303  C92    H64 6  
H64 C91    C91    C  0 1 N N N 52.092 35.912 -4.319 -2.612 -0.631 1.447  C91    H64 7  
H64 N9     N9     N  0 1 Y N N 53.097 34.856 -4.122 -1.400 -1.266 0.923  N9     H64 8  
H64 C4     C4     C  0 1 Y N N 54.173 34.674 -4.879 -1.293 -2.555 0.456  C4     H64 9  
H64 N3     N3     N  0 1 Y N N 54.653 35.287 -5.973 -2.137 -3.570 0.311  N3     H64 10 
H64 C2     C2     C  0 1 Y N N 55.785 34.888 -6.526 -1.728 -4.718 -0.188 C2     H64 11 
H64 N1     N1     N  0 1 Y N N 56.472 33.877 -6.021 -0.480 -4.920 -0.570 N1     H64 12 
H64 C6     C6     C  0 1 Y N N 56.051 33.217 -4.931 0.434  -3.960 -0.468 C6     H64 13 
H64 N6     N6     N  0 1 N N N 56.759 32.198 -4.450 1.741  -4.181 -0.871 N6     H64 14 
H64 C5     C5     C  0 1 Y N N 54.865 33.607 -4.319 0.045  -2.718 0.059  C5     H64 15 
H64 N7     N7     N  0 1 Y N N 54.187 33.183 -3.254 0.683  -1.547 0.304  N7     H64 16 
H64 C8     C8     C  0 1 Y N N 53.109 33.955 -3.144 -0.164 -0.687 0.813  C8     H64 17 
H64 S      S      S  0 1 N N N 51.912 33.836 -1.871 0.227  0.965  1.286  S      H64 18 
H64 "C1'"  "C1'"  C  0 1 Y N N 52.225 35.293 -0.948 1.896  1.055  0.729  "C1'"  H64 19 
H64 "C6'"  "C6'"  C  0 1 Y N N 53.503 35.843 -0.914 2.939  0.974  1.643  "C6'"  H64 20 
H64 "C5'"  "C5'"  C  0 1 Y N N 53.754 36.998 -0.177 4.250  1.044  1.205  "C5'"  H64 21 
H64 "O3'"  "O3'"  O  0 1 N N N 54.884 37.721 0.041  5.434  0.991  1.883  "O3'"  H64 22 
H64 "C'2"  "C'2"  C  0 1 N N N 54.623 38.310 1.322  6.420  1.522  0.978  "C'2"  H64 23 
H64 "O1'"  "O1'"  O  0 1 N N N 53.244 38.679 1.184  5.876  1.239  -0.325 "O1'"  H64 24 
H64 "C4'"  "C4'"  C  0 1 Y N N 52.720 37.604 0.532  4.522  1.197  -0.153 "C4'"  H64 25 
H64 "C3'"  "C3'"  C  0 1 Y N N 51.442 37.055 0.502  3.479  1.277  -1.062 "C3'"  H64 26 
H64 "C2'"  "C2'"  C  0 1 Y N N 51.193 35.901 -0.237 2.170  1.202  -0.625 "C2'"  H64 27 
H64 BR     BR     BR 0 0 N N N 49.449 35.164 -0.254 0.750  1.312  -1.869 BR     H64 28 
H64 H971   1H97   H  0 0 N N N 46.520 37.077 -6.358 -5.830 3.991  0.085  H971   H64 29 
H64 H972   2H97   H  0 0 N N N 46.906 38.805 -6.660 -7.088 3.816  1.332  H972   H64 30 
H64 H973   3H97   H  0 0 N N N 47.670 37.941 -5.282 -5.429 3.260  1.658  H973   H64 31 
H64 H95    H95    H  0 1 N N N 49.187 38.257 -7.260 -6.925 1.348  1.150  H95    H64 32 
H64 H961   1H96   H  0 0 N N N 48.412 36.182 -8.993 -7.266 2.750  -1.540 H961   H64 33 
H64 H962   2H96   H  0 0 N N N 48.301 37.945 -9.315 -7.889 1.135  -1.125 H962   H64 34 
H64 H963   3H96   H  0 0 N N N 46.885 37.063 -8.649 -8.525 2.575  -0.294 H963   H64 35 
H64 H94    H94    H  0 1 N N N 48.443 35.605 -6.311 -5.679 0.630  -0.861 H94    H64 36 
H64 H931   1H93   H  0 0 N N N 49.494 36.883 -4.716 -4.358 1.457  1.597  H931   H64 37 
H64 H932   2H93   H  0 0 N N N 50.666 37.472 -5.951 -5.270 -0.044 1.307  H932   H64 38 
H64 H921   1H92   H  0 0 N N N 51.465 35.079 -6.211 -3.641 -0.695 -0.445 H921   H64 39 
H64 H922   2H92   H  0 0 N N N 50.419 34.638 -4.815 -2.729 0.806  -0.155 H922   H64 40 
H64 H911   1H91   H  0 0 N N N 51.631 36.147 -3.349 -2.338 0.114  2.194  H911   H64 41 
H64 H912   2H91   H  0 0 N N N 52.584 36.803 -4.737 -3.250 -1.387 1.904  H912   H64 42 
H64 H2     H2     H  0 1 N N N 56.155 35.396 -7.404 -2.439 -5.525 -0.288 H2     H64 43 
H64 HN61   1HN6   H  0 0 N N N 57.628 32.537 -4.089 2.399  -3.473 -0.791 HN61   H64 44 
H64 HN62   2HN6   H  0 0 N N N 56.937 31.540 -5.182 1.998  -5.043 -1.233 HN62   H64 45 
H64 "H6'"  "H6'"  H  0 1 N N N 54.305 35.371 -1.462 2.727  0.856  2.695  "H6'"  H64 46 
H64 "H'21" "1H'2" H  0 0 N N N 55.288 39.149 1.573  6.532  2.596  1.121  "H'21" H64 47 
H64 "H'22" "2H'2" H  0 0 N N N 54.785 37.602 2.148  7.376  1.015  1.112  "H'22" H64 48 
H64 "H3'"  "H3'"  H  0 1 N N N 50.641 37.525 1.053  3.690  1.396  -2.115 "H3'"  H64 49 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
H64 C97   C95    SING N N 1  
H64 C97   H971   SING N N 2  
H64 C97   H972   SING N N 3  
H64 C97   H973   SING N N 4  
H64 C95   C96    SING N N 5  
H64 C95   N94    SING N N 6  
H64 C95   H95    SING N N 7  
H64 C96   H961   SING N N 8  
H64 C96   H962   SING N N 9  
H64 C96   H963   SING N N 10 
H64 N94   C93    SING N N 11 
H64 N94   H94    SING N N 12 
H64 C93   C92    SING N N 13 
H64 C93   H931   SING N N 14 
H64 C93   H932   SING N N 15 
H64 C92   C91    SING N N 16 
H64 C92   H921   SING N N 17 
H64 C92   H922   SING N N 18 
H64 C91   N9     SING N N 19 
H64 C91   H911   SING N N 20 
H64 C91   H912   SING N N 21 
H64 N9    C4     SING Y N 22 
H64 N9    C8     SING Y N 23 
H64 C4    N3     SING Y N 24 
H64 C4    C5     DOUB Y N 25 
H64 N3    C2     DOUB Y N 26 
H64 C2    N1     SING Y N 27 
H64 C2    H2     SING N N 28 
H64 N1    C6     DOUB Y N 29 
H64 C6    N6     SING N N 30 
H64 C6    C5     SING Y N 31 
H64 N6    HN61   SING N N 32 
H64 N6    HN62   SING N N 33 
H64 C5    N7     SING Y N 34 
H64 N7    C8     DOUB Y N 35 
H64 C8    S      SING N N 36 
H64 S     "C1'"  SING N N 37 
H64 "C1'" "C6'"  SING Y N 38 
H64 "C1'" "C2'"  DOUB Y N 39 
H64 "C6'" "C5'"  DOUB Y N 40 
H64 "C6'" "H6'"  SING N N 41 
H64 "C5'" "O3'"  SING N N 42 
H64 "C5'" "C4'"  SING Y N 43 
H64 "O3'" "C'2"  SING N N 44 
H64 "C'2" "O1'"  SING N N 45 
H64 "C'2" "H'21" SING N N 46 
H64 "C'2" "H'22" SING N N 47 
H64 "O1'" "C4'"  SING N N 48 
H64 "C4'" "C3'"  DOUB Y N 49 
H64 "C3'" "C2'"  SING Y N 50 
H64 "C3'" "H3'"  SING N N 51 
H64 "C2'" BR     SING N N 52 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
H64 SMILES           ACDLabs              10.04 Brc3c(Sc1nc2c(ncnc2n1CCCNC(C)C)N)cc4OCOc4c3                                                                                                                   
H64 InChI            InChI                1.02b InChI=1/C18H21BrN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)/f/h20H2 
H64 InChIKey         InChI                1.02b MWGWLDJLENCVRQ-HPHMPNDVCX                                                                                                                                     
H64 SMILES_CANONICAL CACTVS               3.341 CC(C)NCCCn1c(Sc2cc3OCOc3cc2Br)nc4c(N)ncnc14                                                                                                                   
H64 SMILES           CACTVS               3.341 CC(C)NCCCn1c(Sc2cc3OCOc3cc2Br)nc4c(N)ncnc14                                                                                                                   
H64 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)NCCCn1c2c(c(ncn2)N)nc1Sc3cc4c(cc3Br)OCO4                                                                                                                 
H64 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)NCCCn1c2c(c(ncn2)N)nc1Sc3cc4c(cc3Br)OCO4                                                                                                                 
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
H64 "SYSTEMATIC NAME" ACDLabs              10.04 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-{3-[(1-methylethyl)amino]propyl}-9H-purin-6-amine 
H64 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine         
# 
